GENERAL INFO

Title: 000291207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1187.65582930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0108 5.5456 -2.8550 6.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8503 -116.1186 -111.1250 4.0036 3.3542 2.6141

JOB |

Energies

Energy Value Units
SCF Done: -1187.65588035 Eh
Zero-point correction 0.215006 Eh
Thermal correction to Energy 0.230571 Eh
Thermal correction to Enthalpy 0.231516 Eh
Thermal correction to Gibbs Free Energy 0.169346 Eh
Sum of electronic and zero-point Energies -1187.440875 Eh
Sum of electronic and thermal Energies -1187.425309 Eh
Sum of electronic and thermal Enthalpies -1187.424365 Eh
Sum of electronic and thermal Free Energies -1187.486534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7393 -5.4297 -3.2317 6.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3837 -114.6044 -111.8971 2.3712 -2.0029 -2.2830

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